4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide

C13H13ClN4O8 — CID 163131386

IUPAC4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide
SMILESO=C(Nc1cc([NH+]([O-])O)cc([NH+]([O-])O)c1Cl)Oc1cccc([NH+]([O-])O)c1
InChIInChI=1S/C13H13ClN4O8/c14-12-10(5-8(17(22)23)6-11(12)18(24)25)15-13(19)26-9-3-1-2-7(4-9)16(20)21/h1-6,16-18,20,22,24H,(H,15,19)
InChIKeyGHECGMKJIGHOQM-UHFFFAOYSA-N
MW388.72 g/mol
LogP-0.84
Rot. Bonds5

About 4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide

4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide (PubChem CID 163131386) has the molecular formula C13H13ClN4O8 and a molecular weight of 388.72 g/mol. Its IUPAC name is 4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide.

Molecular Properties

Compound Name4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide
PubChem CID163131386
Molecular FormulaC13H13ClN4O8
Molecular Weight388.72 g/mol
Exact Mass388.04
IUPAC Name4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide
SMILESO=C(Nc1cc([NH+]([O-])O)cc([NH+]([O-])O)c1Cl)Oc1cccc([NH+]([O-])O)c1
InChIInChI=1S/C13H13ClN4O8/c14-12-10(5-8(17(22)23)6-11(12)18(24)25)15-13(19)26-9-3-1-2-7(4-9)16(20)21/h1-6,16-18,20,22,24H,(H,15,19)
InChIKeyGHECGMKJIGHOQM-UHFFFAOYSA-N
XLogP-0.84
TPSA181.52 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.72
LogP ≤ 5-0.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide?
The IUPAC name of 4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide (CID 163131386) is 4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide.
What is the SMILES notation for 4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide?
The canonical SMILES for 4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide is O=C(Nc1cc([NH+]([O-])O)cc([NH+]([O-])O)c1Cl)Oc1cccc([NH+]([O-])O)c1.
What is the InChIKey of 4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide?
The InChIKey is GHECGMKJIGHOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O8/c14-12-10(5-8(17(22)23)6-11(12)18(24)25)15-13(19)26-9-3-1-2-7(4-9)16(20)21/h1-6,16-18,20,22,24H,(H,15,19).
What are the key properties of 4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide?
4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide has a molecular weight of 388.72 g/mol, XLogP of -0.84, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N,3-N-dihydroxy-5-[[3-[hydroxy(oxido)azaniumyl]phenoxy]carbonylamino]benzene-1,3-diamine oxide is sourced from PubChem (CID 163131386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).